4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid

C27H35Cl2N5O4 — CID 90122063

IUPAC4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
SMILESO=C(NCCc1cnc[nH]1)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCC(C(=O)O)(C2CCCCC2)CC1
InChIInChI=1S/C27H35Cl2N5O4/c28-20-7-6-18(22(29)15-20)14-23(33-26(38)31-11-8-21-16-30-17-32-21)24(35)34-12-9-27(10-13-34,25(36)37)19-4-2-1-3-5-19/h6-7,15-17,19,23H,1-5,8-14H2,(H,30,32)(H,36,37)(H2,31,33,38)/t23-/m1/s1
InChIKeyZYRQXDIVFCQDBE-HSZRJFAPSA-N
MW564.51 g/mol
LogP4.44
Rot. Bonds9

About 4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid

4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid (PubChem CID 90122063) has the molecular formula C27H35Cl2N5O4 and a molecular weight of 564.51 g/mol. Its IUPAC name is 4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
PubChem CID90122063
Molecular FormulaC27H35Cl2N5O4
Molecular Weight564.51 g/mol
Exact Mass563.21
IUPAC Name4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
SMILESO=C(NCCc1cnc[nH]1)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCC(C(=O)O)(C2CCCCC2)CC1
InChIInChI=1S/C27H35Cl2N5O4/c28-20-7-6-18(22(29)15-20)14-23(33-26(38)31-11-8-21-16-30-17-32-21)24(35)34-12-9-27(10-13-34,25(36)37)19-4-2-1-3-5-19/h6-7,15-17,19,23H,1-5,8-14H2,(H,30,32)(H,36,37)(H2,31,33,38)/t23-/m1/s1
InChIKeyZYRQXDIVFCQDBE-HSZRJFAPSA-N
XLogP4.44
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.51
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 46196003
1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 46194062
4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
CID 90121969
4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid
CID 88963775
1-[1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 46196004
1-[2-(1H-imidazol-5-yl)ethyl]-3-[3-(4-methoxyphenyl)-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]urea
CID 46195446
3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid
CID 71603862
N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 46194552
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
N-[2-(2,4-dichlorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 110697902
ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate
CID 46196002
1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
CID 88962106

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid (CID 90122063) is 4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid is O=C(NCCc1cnc[nH]1)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCC(C(=O)O)(C2CCCCC2)CC1.
What is the InChIKey of 4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is ZYRQXDIVFCQDBE-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H35Cl2N5O4/c28-20-7-6-18(22(29)15-20)14-23(33-26(38)31-11-8-21-16-30-17-32-21)24(35)34-12-9-27(10-13-34,25(36)37)19-4-2-1-3-5-19/h6-7,15-17,19,23H,1-5,8-14H2,(H,30,32)(H,36,37)(H2,31,33,38)/t23-/m1/s1.
What are the key properties of 4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid?
4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 564.51 g/mol, XLogP of 4.44, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90122063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).